tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate

C28H48N4O6 — CID 67671661

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate
SMILESCC(c1ccccn1)C(CCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H48N4O6/c1-20(21-14-11-12-16-29-21)22(31-24(34)37-27(5,6)7)15-19-32(25(35)38-28(8,9)10)18-13-17-30-23(33)36-26(2,3)4/h11-12,14,16,20,22H,13,15,17-19H2,1-10H3,(H,30,33)(H,31,34)
InChIKeyQYVCKUAQVMPHRT-UHFFFAOYSA-N
MW536.71 g/mol
LogP5.62
Rot. Bonds10

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate (PubChem CID 67671661) has the molecular formula C28H48N4O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate
PubChem CID67671661
Molecular FormulaC28H48N4O6
Molecular Weight536.71 g/mol
Exact Mass536.36
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate
SMILESCC(c1ccccn1)C(CCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H48N4O6/c1-20(21-14-11-12-16-29-21)22(31-24(34)37-27(5,6)7)15-19-32(25(35)38-28(8,9)10)18-13-17-30-23(33)36-26(2,3)4/h11-12,14,16,20,22H,13,15,17-19H2,1-10H3,(H,30,33)(H,31,34)
InChIKeyQYVCKUAQVMPHRT-UHFFFAOYSA-N
XLogP5.62
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-ethyl-N-[3-(1-pyridin-2-ylethylamino)propyl]carbamate
CID 103878440
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
tert-butyl N-[(2R,3S)-1-amino-1-oxo-3-pyridin-2-ylbutan-2-yl]carbamate
CID 129192624
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221
tert-butyl N-propan-2-yl-N-[2-(1-pyridin-2-ylethylamino)ethyl]carbamate
CID 107245661
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413250
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate (CID 67671661) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate is CC(c1ccccn1)C(CCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate?
The InChIKey is QYVCKUAQVMPHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O6/c1-20(21-14-11-12-16-29-21)22(31-24(34)37-27(5,6)7)15-19-32(25(35)38-28(8,9)10)18-13-17-30-23(33)36-26(2,3)4/h11-12,14,16,20,22H,13,15,17-19H2,1-10H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate has a molecular weight of 536.71 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylpentyl]carbamate is sourced from PubChem (CID 67671661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).